(N-carbamothioylanilino) 2,2,2-trifluoroacetate

C9H7F3N2O2S — CID 174867316

IUPAC(N-carbamothioylanilino) 2,2,2-trifluoroacetate
SMILESNC(=S)N(OC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C9H7F3N2O2S/c10-9(11,12)7(15)16-14(8(13)17)6-4-2-1-3-5-6/h1-5H,(H2,13,17)
InChIKeyFTHUVHOGJTZFAW-UHFFFAOYSA-N
MW264.23 g/mol
LogP1.76
Rot. Bonds1

About (N-carbamothioylanilino) 2,2,2-trifluoroacetate

(N-carbamothioylanilino) 2,2,2-trifluoroacetate (PubChem CID 174867316) has the molecular formula C9H7F3N2O2S and a molecular weight of 264.23 g/mol. Its IUPAC name is (N-carbamothioylanilino) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(N-carbamothioylanilino) 2,2,2-trifluoroacetate
PubChem CID174867316
Molecular FormulaC9H7F3N2O2S
Molecular Weight264.23 g/mol
Exact Mass264.02
IUPAC Name(N-carbamothioylanilino) 2,2,2-trifluoroacetate
SMILESNC(=S)N(OC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C9H7F3N2O2S/c10-9(11,12)7(15)16-14(8(13)17)6-4-2-1-3-5-6/h1-5H,(H2,13,17)
InChIKeyFTHUVHOGJTZFAW-UHFFFAOYSA-N
XLogP1.76
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.23
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (N-carbamothioylanilino) 2,2,2-trifluoroacetate?
The IUPAC name of (N-carbamothioylanilino) 2,2,2-trifluoroacetate (CID 174867316) is (N-carbamothioylanilino) 2,2,2-trifluoroacetate.
What is the SMILES notation for (N-carbamothioylanilino) 2,2,2-trifluoroacetate?
The canonical SMILES for (N-carbamothioylanilino) 2,2,2-trifluoroacetate is NC(=S)N(OC(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of (N-carbamothioylanilino) 2,2,2-trifluoroacetate?
The InChIKey is FTHUVHOGJTZFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3N2O2S/c10-9(11,12)7(15)16-14(8(13)17)6-4-2-1-3-5-6/h1-5H,(H2,13,17).
What are the key properties of (N-carbamothioylanilino) 2,2,2-trifluoroacetate?
(N-carbamothioylanilino) 2,2,2-trifluoroacetate has a molecular weight of 264.23 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (N-carbamothioylanilino) 2,2,2-trifluoroacetate is sourced from PubChem (CID 174867316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).